data_4752
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H,13C,15N chemical shift assignments for the DNA binding domain of gpNu1
;
_BMRB_accession_number 4752
_BMRB_flat_file_name bmr4752.str
_Entry_type original
_Submission_date 2000-06-06
_Accession_date 2000-06-06
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 'De Beer' Tonny . .
2 Catalano Carlos . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 420
"13C chemical shifts" 309
"15N chemical shifts" 76
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2000-09-27 original author .
stop_
_Original_release_date 2000-09-27
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Letter to the Editor:
Assignment of the 1H, 13C, and 15N resonances of the DNA binding domain
of gpNu1, a genome packaging protein from bacteriophage l
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 'de Beer' Tonny . .
2 Ortega Marcos . .
3 Berton Nancy . .
4 Yang Qin . .
5 Overduin Michael . .
6 Catalano Carlos E. .
stop_
_Journal_abbreviation 'J. Biomol. NMR'
_Journal_volume 18
_Journal_issue 1
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 69
_Page_last 70
_Year 2000
_Details .
loop_
_Keyword
gpnu1
assignment
DNA
ATP
stop_
save_
##################################
# Molecular system description #
##################################
save_gpnu1_DNA_binding_domain
_Saveframe_category molecular_system
_Mol_system_name gpnu1-E68
_Abbreviation_common 'gpnu1 DNA binding domain'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'gpnu1 E68 A' $gpnu1_E68
'gpnu1 E68 B' $gpnu1_E68
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state dimer
_System_paramagnetic no
_System_thiol_state 'not present'
loop_
_Magnetic_equivalence_ID
_Magnetically_equivalent_system_component
1 'gpnu1 E68 A'
1 'gpnu1 E68 B'
stop_
loop_
_Biological_function
;
DNA binding domain putative ATP binding or hydrolysis site
;
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_gpnu1_E68
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'gpnu1 DNA binding domain'
_Abbreviation_common gpnu1_DE68
_Molecular_mass 7808.2
_Mol_thiol_state 'not present'
_Details 'First 68 N-terminal residues of gpNu1_E68'
##############################
# Polymer residue sequence #
##############################
_Residue_count 68
_Mol_residue_sequence
;
MEVNKKQLADIFGASIRTIQ
NWQEQGMPVLRGGGKGNEVL
YDSAAVIKWYAERDAEIENE
KLRREVEE
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 GLU 3 VAL 4 ASN 5 LYS
6 LYS 7 GLN 8 LEU 9 ALA 10 ASP
11 ILE 12 PHE 13 GLY 14 ALA 15 SER
16 ILE 17 ARG 18 THR 19 ILE 20 GLN
21 ASN 22 TRP 23 GLN 24 GLU 25 GLN
26 GLY 27 MET 28 PRO 29 VAL 30 LEU
31 ARG 32 GLY 33 GLY 34 GLY 35 LYS
36 GLY 37 ASN 38 GLU 39 VAL 40 LEU
41 TYR 42 ASP 43 SER 44 ALA 45 ALA
46 VAL 47 ILE 48 LYS 49 TRP 50 TYR
51 ALA 52 GLU 53 ARG 54 ASP 55 ALA
56 GLU 57 ILE 58 GLU 59 ASN 60 GLU
61 LYS 62 LEU 63 ARG 64 ARG 65 GLU
66 VAL 67 GLU 68 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-29
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 1J9I "Structure Of The Dna Binding Domain Of The Gpnu1 Subunit Of Lambda Terminase" 100.00 68 100.00 100.00 3.86e-40
DBJ BAA15252 "predicted packaging protein [Escherichia coli str. K-12 substr. W3110]" 100.00 189 98.53 100.00 2.00e-39
DBJ BAB35052 "terminase small subunit [Escherichia coli O157:H7 str. Sakai]" 100.00 181 98.53 98.53 2.83e-39
DBJ BAE50804 "Prophage Qin DNA packaging protein NU1 homolog [Magnetospirillum magneticum AMB-1]" 100.00 107 100.00 100.00 8.84e-41
DBJ BAE76336 "DNA packaging protein [Escherichia coli str. K-12 substr. W3110]" 100.00 181 100.00 100.00 6.18e-40
DBJ BAG76117 "phage DNA packaging protein small subunit [Escherichia coli SE11]" 100.00 181 100.00 100.00 6.45e-40
EMBL CAP75662 "Prophage QSR' DNA packaging protein NU1 homolog [Escherichia coli LF82]" 100.00 181 100.00 100.00 6.45e-40
EMBL CAQ31034 "nohB [Escherichia coli BL21(DE3)]" 100.00 191 98.53 100.00 2.43e-39
EMBL CAQ31247 "DLP12 prophage; DNA packaging protein [Escherichia coli BL21(DE3)]" 100.00 181 100.00 100.00 6.45e-40
EMBL CAQ97646 "DNA packaging protein; DLP12 prophage [Escherichia coli IAI1]" 100.00 181 100.00 100.00 6.45e-40
EMBL CAQ98446 "DNA packaging protein; DLP12 prophage [Escherichia coli IAI1]" 100.00 181 98.53 100.00 1.58e-39
GB AAA96533 "nu1; (DNA packaging;181) [Enterobacteria phage lambda]" 100.00 181 100.00 100.00 6.45e-40
GB AAC73661 "DLP12 prophage; DNA packaging protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 181 100.00 100.00 6.18e-40
GB AAG55979 "putative DNA packaging protein of prophage CP-933X [Escherichia coli O157:H7 str. EDL933]" 100.00 181 98.53 98.53 2.83e-39
GB AAN81626 "Prophage QSR' DNA packaging protein NU1 homolog [Escherichia coli CFT073]" 100.00 181 100.00 100.00 3.68e-40
GB AAZ89072 "bacteriophage DNA packaging protein [Shigella sonnei Ss046]" 100.00 181 98.53 100.00 1.58e-39
REF NP_040580 "DNA packaging protein [Enterobacteria phage lambda]" 100.00 181 100.00 100.00 6.45e-40
REF NP_287367 "DNA packaging protein of prophage CP-933X [Escherichia coli O157:H7 str. EDL933]" 100.00 181 98.53 98.53 2.83e-39
REF NP_309656 "terminase small subunit [Escherichia coli O157:H7 str. Sakai]" 100.00 181 98.53 98.53 2.83e-39
REF NP_415092 "DLP12 prophage; DNA packaging protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 181 100.00 100.00 6.18e-40
REF NP_755056 "prophage qsr' DNA packaging protein NU1-like protein [Escherichia coli CFT073]" 100.00 181 100.00 100.00 3.68e-40
SP P03707 "RecName: Full=Terminase small subunit; AltName: Full=DNA-packaging protein Nu1; AltName: Full=Gene product Nu1; Short=gpNu1 [En" 100.00 181 100.00 100.00 6.45e-40
SP P31061 "RecName: Full=Putative prophage Qin DNA-packaging protein NU1 homolog [Escherichia coli K-12]" 100.00 189 98.53 100.00 2.00e-39
SP P31062 "RecName: Full=DNA-packaging protein NU1 homolog [Escherichia coli K-12]" 100.00 181 100.00 100.00 6.18e-40
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$gpnu1_E68 . 10710 Viruses . Bacteriophage lambda nu1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$gpnu1_E68 'recombinant technology' 'E. coli' Escherichia coli . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$gpnu1_E68 . mM 0.5 1.0 .
Tris 20 mM . . [U-2H]
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$gpnu1_E68 1.0 mM '[U-98% 15N]'
Tris 20 mM [U-2H]
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$gpnu1_E68 1.0 mM '[U-98% 13C; U-98% 15N]'
stop_
save_
############################
# Computer software used #
############################
save_nmrPipe
_Saveframe_category software
_Name nmrPipe
_Version .
loop_
_Task
'data processing'
stop_
_Details .
save_
save_Pipp
_Saveframe_category software
_Name Pipp
_Version .
loop_
_Task
'data analysis'
stop_
_Details peak-picking
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Inova
_Field_strength 500
_Details .
save_
save_NMR_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Inova
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H NOESY'
_Sample_label .
save_
save_2D_1H_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H TOCSY'
_Sample_label .
save_
save_1H-15N_HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC'
_Sample_label .
save_
save_1H-15N_HSQC-NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC-NOESY'
_Sample_label .
save_
save_1H-15N_HMQC-NOESY-HMQC_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HMQC-NOESY-HMQC'
_Sample_label .
save_
save_1H-15N_HSQC-DIPSI_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC-DIPSI'
_Sample_label .
save_
save_1H-15N_HNHA_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HNHA'
_Sample_label .
save_
save_1H-13C_HSQCs_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HSQCs'
_Sample_label .
save_
save_3D_1H-13C_HMQC-NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C HMQC-NOESY'
_Sample_label .
save_
save_4D_1H-13C_HMQC-NOESY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '4D 1H-13C HMQC-NOESY'
_Sample_label .
save_
save_2D_(HB)CB(CGCD)HD_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D (HB)CB(CGCD)HD'
_Sample_label .
save_
save_2D_HCCH-TOCSY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D HCCH-TOCSY'
_Sample_label .
save_
save_CBCA(CO)NNH_13
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NNH
_Sample_label .
save_
save_HNCACB_14
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_Sample_label .
save_
save_C-TOCSY-(CO)NNH_15
_Saveframe_category NMR_applied_experiment
_Experiment_name C-TOCSY-(CO)NNH
_Sample_label .
save_
save_H(C-TOCSY)-(CO)NNH_16
_Saveframe_category NMR_applied_experiment
_Experiment_name H(C-TOCSY)-(CO)NNH
_Sample_label .
save_
save_HNCO_17
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H NOESY'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC-NOESY'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HMQC-NOESY-HMQC'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC-DIPSI'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HNHA'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HSQCs'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C HMQC-NOESY'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '4D 1H-13C HMQC-NOESY'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D (HB)CB(CGCD)HD'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D HCCH-TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_13
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NNH
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_14
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_15
_Saveframe_category NMR_applied_experiment
_Experiment_name C-TOCSY-(CO)NNH
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_16
_Saveframe_category NMR_applied_experiment
_Experiment_name H(C-TOCSY)-(CO)NNH
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
save_NMR_spec_expt__0_17
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_BMRB_pulse_sequence_accession_number .
_Details 'One of the 1H-13C HSQC experiments was optimized for aromatic side chain correlations'
save_
#######################
# Sample conditions #
#######################
save_Ex-cond_H20
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7.2 0.2 n/a
temperature 298 1 K
pressure 0.2 0.02 atm
stop_
save_
save_Ex-cond_D2O
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH* 6.8 0.2 n/a
temperature 298 1 K
'ionic strength' 0.2 0.02 atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . .
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_CSR-1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
$sample_2
$sample_3
stop_
_Sample_conditions_label $Ex-cond_H20
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'gpnu1 E68 A'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 1 MET HA H 4.206 0.05 1
2 . 1 MET HB2 H 2.04 0.05 2
3 . 1 MET HB3 H 1.95 0.05 2
4 . 1 MET HG2 H 2.428 0.05 2
5 . 1 MET HG3 H 2.391 0.05 2
6 . 1 MET HE H 2.063 0.05 1
7 . 1 MET C C 171.60 0.2 1
8 . 1 MET CA C 55.295 0.2 1
9 . 1 MET CB C 34.895 0.2 1
10 . 1 MET CG C 30.127 0.2 1
11 . 1 MET CE C 17.161 0.2 1
12 . 2 GLU H H 9.138 0.05 1
13 . 2 GLU HA H 5.113 0.05 1
14 . 2 GLU HB2 H 2.021 0.05 2
15 . 2 GLU HB3 H 1.855 0.05 2
16 . 2 GLU HG2 H 2.278 0.05 2
17 . 2 GLU HG3 H 2.032 0.05 2
18 . 2 GLU C C 176.21 0.2 1
19 . 2 GLU CA C 56.816 0.2 1
20 . 2 GLU CB C 29.847 0.2 1
21 . 2 GLU CG C 36.961 0.2 1
22 . 2 GLU N N 127.96 0.2 1
23 . 3 VAL H H 9.358 0.05 1
24 . 3 VAL HA H 5.046 0.05 1
25 . 3 VAL HB H 2.489 0.05 1
26 . 3 VAL HG1 H 0.916 0.05 2
27 . 3 VAL HG2 H 0.812 0.05 2
28 . 3 VAL C C 174.28 0.2 1
29 . 3 VAL CA C 58.639 0.2 1
30 . 3 VAL CB C 36.614 0.2 1
31 . 3 VAL CG1 C 19.834 0.2 2
32 . 3 VAL CG2 C 23.520 0.2 2
33 . 3 VAL N N 118.05 0.2 1
34 . 4 ASN H H 8.489 0.05 1
35 . 4 ASN HA H 5.334 0.05 1
36 . 4 ASN HB2 H 3.643 0.05 2
37 . 4 ASN HB3 H 2.811 0.05 2
38 . 4 ASN HD21 H 7.583 0.05 2
39 . 4 ASN HD22 H 6.820 0.05 2
40 . 4 ASN C C 175.71 0.2 1
41 . 4 ASN CA C 50.874 0.2 1
42 . 4 ASN CB C 39.065 0.2 1
43 . 4 ASN CG C 175.70 0.2 1
44 . 4 ASN N N 118.38 0.2 1
45 . 4 ASN ND2 N 110.05 0.2 1
46 . 5 LYS H H 8.997 0.05 1
47 . 5 LYS HA H 3.805 0.05 1
48 . 5 LYS HB2 H 2.034 0.05 2
49 . 5 LYS HB3 H 1.905 0.05 2
50 . 5 LYS HG2 H 1.489 0.05 2
51 . 5 LYS HG3 H 1.396 0.05 2
52 . 5 LYS HD2 H 1.737 0.05 2
53 . 5 LYS HD3 H 1.685 0.05 2
54 . 5 LYS HE2 H 3.011 0.05 2
55 . 5 LYS HE3 H 2.981 0.05 2
56 . 5 LYS C C 176.97 0.2 1
57 . 5 LYS CA C 61.036 0.2 1
58 . 5 LYS CB C 32.784 0.2 1
59 . 5 LYS CG C 24.861 0.2 1
60 . 5 LYS CD C 25.107 0.2 1
61 . 5 LYS CE C 41.470 0.2 1
62 . 5 LYS N N 117.95 0.2 1
63 . 6 LYS H H 7.856 0.05 1
64 . 6 LYS HA H 3.856 0.05 1
65 . 6 LYS HB2 H 1.873 0.05 1
66 . 6 LYS HB3 H 1.873 0.05 1
67 . 6 LYS HG2 H 1.46 0.05 1
68 . 6 LYS HG3 H 1.46 0.05 1
69 . 6 LYS HD2 H 1.702 0.05 1
70 . 6 LYS HD3 H 1.702 0.05 1
71 . 6 LYS HE2 H 2.991 0.05 1
72 . 6 LYS HE3 H 2.991 0.05 1
73 . 6 LYS C C 178.97 0.2 1
74 . 6 LYS CA C 59.279 0.2 1
75 . 6 LYS CB C 32.250 0.2 1
76 . 6 LYS CG C 25.287 0.2 1
77 . 6 LYS CD C 29.005 0.2 1
78 . 6 LYS CE C 42.267 0.2 1
79 . 6 LYS N N 119.44 0.2 1
80 . 7 GLN H H 8.518 0.05 1
81 . 7 GLN HA H 4.166 0.05 1
82 . 7 GLN HB2 H 2.667 0.05 2
83 . 7 GLN HB3 H 2.479 0.05 2
84 . 7 GLN HG2 H 2.428 0.05 2
85 . 7 GLN HG3 H 1.82 0.05 2
86 . 7 GLN HE21 H 7.462 0.05 2
87 . 7 GLN HE22 H 6.848 0.05 2
88 . 7 GLN C C 178.96 0.2 1
89 . 7 GLN CA C 58.471 0.2 1
90 . 7 GLN CB C 29.648 0.2 1
91 . 7 GLN CG C 34.524 0.2 1
92 . 7 GLN CD C 180.04 0.2 1
93 . 7 GLN N N 118.60 0.2 1
94 . 7 GLN NE2 N 109.98 0.2 1
95 . 8 LEU H H 8.788 0.05 1
96 . 8 LEU HA H 4.002 0.05 1
97 . 8 LEU HB2 H 1.642 0.05 2
98 . 8 LEU HB3 H 1.438 0.05 2
99 . 8 LEU HG H 1.529 0.05 1
100 . 8 LEU HD1 H 0.805 0.05 2
101 . 8 LEU HD2 H 0.375 0.05 2
102 . 8 LEU C C 178.54 0.2 1
103 . 8 LEU CA C 57.954 0.2 1
104 . 8 LEU CB C 41.859 0.2 1
105 . 8 LEU CG C 26.34 0.2 1
106 . 8 LEU CD1 C 23.250 0.2 2
107 . 8 LEU CD2 C 26.039 0.2 2
108 . 8 LEU N N 120.48 0.2 1
109 . 9 ALA H H 8.242 0.05 1
110 . 9 ALA HA H 3.662 0.05 1
111 . 9 ALA HB H 1.388 0.05 1
112 . 9 ALA C C 179.68 0.2 1
113 . 9 ALA CA C 56.226 0.2 1
114 . 9 ALA CB C 17.353 0.2 1
115 . 9 ALA N N 121.49 0.2 1
116 . 10 ASP H H 8.005 0.05 1
117 . 10 ASP HA H 4.480 0.05 1
118 . 10 ASP HB2 H 2.880 0.05 1
119 . 10 ASP HB3 H 2.880 0.05 1
120 . 10 ASP C C 180.20 0.2 1
121 . 10 ASP CA C 56.962 0.2 1
122 . 10 ASP CB C 40.660 0.2 1
123 . 10 ASP N N 118.60 0.2 1
124 . 11 ILE H H 8.628 0.05 1
125 . 11 ILE HA H 3.612 0.05 1
126 . 11 ILE HB H 2.181 0.05 1
127 . 11 ILE HG12 H 2.081 0.05 2
128 . 11 ILE HG13 H 0.881 0.05 2
129 . 11 ILE HG2 H 0.486 0.05 1
130 . 11 ILE HD1 H 0.834 0.05 1
131 . 11 ILE C C 177.88 0.2 1
132 . 11 ILE CA C 64.745 0.2 1
133 . 11 ILE CB C 38.226 0.2 1
134 . 11 ILE CG1 C 31.32 0.2 1
135 . 11 ILE CG2 C 17.785 0.2 1
136 . 11 ILE CD1 C 14.67 0.2 1
137 . 11 ILE N N 123.10 0.2 1
138 . 12 PHE H H 7.980 0.05 1
139 . 12 PHE HA H 3.993 0.05 1
140 . 12 PHE HB2 H 3.163 0.05 2
141 . 12 PHE HB3 H 2.818 0.05 2
142 . 12 PHE HD1 H 7.255 0.05 1
143 . 12 PHE HD2 H 7.255 0.05 1
144 . 12 PHE HE1 H 6.478 0.05 1
145 . 12 PHE HE2 H 6.478 0.05 1
146 . 12 PHE HZ H 6.751 0.05 1
147 . 12 PHE C C 176.25 0.2 1
148 . 12 PHE CA C 60.417 0.2 1
149 . 12 PHE CB C 40.693 0.2 1
150 . 12 PHE CD1 C 131.32 0.2 1
151 . 12 PHE CD2 C 131.32 0.2 1
152 . 12 PHE CE1 C 130.98 0.2 1
153 . 12 PHE CE2 C 130.98 0.2 1
154 . 12 PHE CZ C 129.33 0.2 1
155 . 12 PHE N N 116.01 0.2 1
156 . 13 GLY H H 8.110 0.05 1
157 . 13 GLY HA2 H 3.983 0.05 2
158 . 13 GLY HA3 H 3.881 0.05 2
159 . 13 GLY C C 174.08 0.2 1
160 . 13 GLY CA C 46.852 0.2 1
161 . 13 GLY N N 111.38 0.2 1
162 . 14 ALA H H 8.252 0.05 1
163 . 14 ALA HA H 4.760 0.05 1
164 . 14 ALA HB H 1.078 0.05 1
165 . 14 ALA C C 175.54 0.2 1
166 . 14 ALA CA C 49.539 0.2 1
167 . 14 ALA CB C 22.555 0.2 1
168 . 14 ALA N N 121.86 0.2 1
169 . 15 SER H H 8.180 0.05 1
170 . 15 SER HA H 4.531 0.05 1
171 . 15 SER HB2 H 4.218 0.05 2
172 . 15 SER HB3 H 3.885 0.05 2
173 . 15 SER C C 175.58 0.2 1
174 . 15 SER CA C 56.401 0.2 1
175 . 15 SER CB C 65.165 0.2 1
176 . 15 SER N N 113.74 0.2 1
177 . 16 ILE H H 8.667 0.05 1
178 . 16 ILE HA H 3.538 0.05 1
179 . 16 ILE HB H 1.787 0.05 1
180 . 16 ILE HG12 H 1.515 0.05 2
181 . 16 ILE HG13 H 1.197 0.05 2
182 . 16 ILE HG2 H 0.837 0.05 1
183 . 16 ILE HD1 H 0.804 0.05 1
184 . 16 ILE C C 177.85 0.2 1
185 . 16 ILE CA C 64.721 0.2 1
186 . 16 ILE CB C 37.186 0.2 1
187 . 16 ILE CG1 C 28.195 0.2 1
188 . 16 ILE CG2 C 17.916 0.2 1
189 . 16 ILE CD1 C 12.859 0.2 1
190 . 16 ILE N N 120.43 0.2 1
191 . 17 ARG H H 7.937 0.05 1
192 . 17 ARG HA H 3.920 0.05 1
193 . 17 ARG HB2 H 1.755 0.05 2
194 . 17 ARG HB3 H 1.688 0.05 2
195 . 17 ARG HG2 H 1.565 0.05 1
196 . 17 ARG HG3 H 1.565 0.05 1
197 . 17 ARG HD2 H 3.127 0.05 1
198 . 17 ARG HD3 H 3.127 0.05 1
199 . 17 ARG C C 178.12 0.2 1
200 . 17 ARG CA C 58.661 0.2 1
201 . 17 ARG CB C 29.702 0.2 1
202 . 17 ARG CG C 27.002 0.2 1
203 . 17 ARG CD C 43.096 0.2 1
204 . 17 ARG N N 120.35 0.2 1
205 . 18 THR H H 7.571 0.05 1
206 . 18 THR HA H 3.511 0.05 1
207 . 18 THR HB H 3.901 0.05 1
208 . 18 THR HG2 H 0.147 0.05 1
209 . 18 THR C C 174.10 0.2 1
210 . 18 THR CA C 66.794 0.2 1
211 . 18 THR CB C 67.479 0.2 1
212 . 18 THR CG2 C 21.476 0.2 1
213 . 18 THR N N 118.80 0.2 1
214 . 19 ILE H H 6.869 0.05 1
215 . 19 ILE HA H 3.016 0.05 1
216 . 19 ILE HB H 1.949 0.05 1
217 . 19 ILE HG12 H 1.38 0.05 2
218 . 19 ILE HG13 H 0.916 0.05 2
219 . 19 ILE HG2 H 0.562 0.05 1
220 . 19 ILE HD1 H -0.03 0.05 1
221 . 19 ILE C C 177.55 0.2 1
222 . 19 ILE CA C 61.849 0.2 1
223 . 19 ILE CB C 34.877 0.2 1
224 . 19 ILE CG1 C 27.715 0.2 1
225 . 19 ILE CG2 C 19.342 0.2 1
226 . 19 ILE CD1 C 9.277 0.2 1
227 . 19 ILE N N 118.33 0.2 1
228 . 20 GLN H H 7.866 0.05 1
229 . 20 GLN HA H 3.865 0.05 1
230 . 20 GLN HB2 H 2.069 0.05 1
231 . 20 GLN HB3 H 2.069 0.05 1
232 . 20 GLN HG2 H 2.353 0.05 1
233 . 20 GLN HG3 H 2.353 0.05 1
234 . 20 GLN HE21 H 7.714 0.05 2
235 . 20 GLN HE22 H 6.762 0.05 2
236 . 20 GLN C C 178.20 0.2 1
237 . 20 GLN CA C 58.784 0.2 1
238 . 20 GLN CB C 27.891 0.2 1
239 . 20 GLN CG C 33.743 0.2 1
240 . 20 GLN CD C 179.75 0.2 1
241 . 20 GLN N N 118.46 0.2 1
242 . 20 GLN NE2 N 111.41 0.2 1
243 . 21 ASN H H 7.972 0.05 1
244 . 21 ASN HA H 4.448 0.05 1
245 . 21 ASN HB2 H 3.046 0.05 2
246 . 21 ASN HB3 H 2.895 0.05 2
247 . 21 ASN HD21 H 7.583 0.05 2
248 . 21 ASN HD22 H 6.820 0.05 2
249 . 21 ASN C C 178.20 0.2 1
250 . 21 ASN CA C 56.077 0.2 1
251 . 21 ASN CB C 37.736 0.2 1
252 . 21 ASN CG C 176.05 0.2 1
253 . 21 ASN N N 119.66 0.2 1
254 . 22 TRP H H 8.639 0.05 1
255 . 22 TRP HA H 4.637 0.05 1
256 . 22 TRP HB2 H 3.418 0.05 2
257 . 22 TRP HB3 H 3.276 0.05 2
258 . 22 TRP HD1 H 7.016 0.05 1
259 . 22 TRP HE1 H 9.884 0.05 1
260 . 22 TRP HE3 H 7.199 0.05 1
261 . 22 TRP HZ2 H 7.305 0.05 1
262 . 22 TRP HZ3 H 5.172 0.05 1
263 . 22 TRP HH2 H 6.566 0.05 1
264 . 22 TRP C C 179.53 0.2 1
265 . 22 TRP CA C 58.245 0.2 1
266 . 22 TRP CB C 29.738 0.2 1
267 . 22 TRP CD1 C 122.60 0.2 1
268 . 22 TRP CE3 C 124.67 0.2 1
269 . 22 TRP CZ2 C 113.55 0.2 1
270 . 22 TRP CZ3 C 120.71 0.2 1
271 . 22 TRP CH2 C 124.89 0.2 1
272 . 22 TRP N N 122.33 0.2 1
273 . 22 TRP NE1 N 126.17 0.2 1
274 . 23 GLN H H 8.604 0.05 1
275 . 23 GLN HA H 3.902 0.05 1
276 . 23 GLN HB3 H 2.261 0.05 2
277 . 23 GLN HB2 H 2.20 0.05 2
278 . 23 GLN HG2 H 2.374 0.05 1
279 . 23 GLN HG3 H 2.374 0.05 1
280 . 23 GLN HE21 H 7.73 0.05 2
281 . 23 GLN HE22 H 6.68 0.05 2
282 . 23 GLN C C 180.01 0.2 1
283 . 23 GLN CA C 60.263 0.2 1
284 . 23 GLN CB C 28.496 0.2 1
285 . 23 GLN CG C 33.728 0.2 1
286 . 23 GLN CD C 178.86 0.2 1
287 . 23 GLN N N 121.73 0.2 1
288 . 23 GLN NE2 N 111.25 0.2 1
289 . 24 GLU H H 8.035 0.05 1
290 . 24 GLU HA H 4.188 0.05 1
291 . 24 GLU HB2 H 2.370 0.05 2
292 . 24 GLU HB3 H 2.278 0.05 2
293 . 24 GLU HG2 H 2.578 0.05 2
294 . 24 GLU HG3 H 2.398 0.05 2
295 . 24 GLU C C 177.69 0.2 1
296 . 24 GLU CA C 58.723 0.2 1
297 . 24 GLU CB C 29.075 0.2 1
298 . 24 GLU CG C 36.540 0.2 1
299 . 24 GLU N N 120.55 0.2 1
300 . 25 GLN H H 7.784 0.05 1
301 . 25 GLN HA H 4.512 0.05 1
302 . 25 GLN HB2 H 2.469 0.05 2
303 . 25 GLN HB3 H 2.427 0.05 2
304 . 25 GLN HG2 H 2.753 0.05 2
305 . 25 GLN HG3 H 2.587 0.05 2
306 . 25 GLN HE21 H 7.385 0.05 2
307 . 25 GLN HE22 H 6.949 0.05 2
308 . 25 GLN C C 176.14 0.2 1
309 . 25 GLN CA C 55.799 0.2 1
310 . 25 GLN CB C 29.391 0.2 1
311 . 25 GLN CG C 34.180 0.2 1
312 . 25 GLN CD C 180.43 0.2 1
313 . 25 GLN N N 117.18 0.2 1
314 . 25 GLN NE2 N 110.02 0.2 1
315 . 26 GLY H H 7.558 0.05 1
316 . 26 GLY HA2 H 4.527 0.05 2
317 . 26 GLY HA3 H 3.651 0.05 2
318 . 26 GLY C C 173.36 0.2 1
319 . 26 GLY CA C 45.173 0.2 1
320 . 26 GLY N N 106.23 0.2 1
321 . 27 MET H H 7.287 0.05 1
322 . 27 MET HA H 4.23 0.05 1
323 . 27 MET HB2 H 2.37 0.05 2
324 . 27 MET HB3 H 2.26 0.05 2
325 . 27 MET HG2 H 2.28 0.05 2
326 . 27 MET HG3 H 2.25 0.05 2
327 . 27 MET HE H 1.537 0.05 1
328 . 27 MET CA C 53.575 0.2 1
329 . 27 MET CB C 33.603 0.2 1
330 . 27 MET CE C 17.482 0.2 1
331 . 27 MET N N 124.87 0.2 1
332 . 28 PRO HA H 4.228 0.05 1
333 . 28 PRO HB2 H 2.17 0.05 2
334 . 28 PRO HB3 H 1.81 0.05 2
335 . 28 PRO HG2 H 1.96 0.05 2
336 . 28 PRO HG3 H 1.95 0.05 2
337 . 28 PRO HD2 H 3.261 0.05 2
338 . 28 PRO HD3 H 2.859 0.05 2
339 . 28 PRO C C 176.16 0.2 1
340 . 28 PRO CA C 63.377 0.2 1
341 . 28 PRO CB C 32.213 0.2 1
342 . 28 PRO CG C 27.37 0.2 1
343 . 28 PRO CD C 51.167 0.2 1
344 . 29 VAL H H 7.891 0.05 1
345 . 29 VAL HA H 4.234 0.05 1
346 . 29 VAL HB H 1.765 0.05 1
347 . 29 VAL HG1 H 0.766 0.05 2
348 . 29 VAL HG2 H 0.686 0.05 2
349 . 29 VAL C C 175.73 0.2 1
350 . 29 VAL CA C 60.409 0.2 1
351 . 29 VAL CB C 34.830 0.2 1
352 . 29 VAL CG1 C 20.651 0.2 2
353 . 29 VAL CG2 C 21.463 0.2 2
354 . 29 VAL N N 118.31 0.2 1
355 . 30 LEU H H 8.287 0.05 1
356 . 30 LEU HA H 4.381 0.05 1
357 . 30 LEU HB2 H 1.408 0.05 2
358 . 30 LEU HB3 H 1.342 0.05 2
359 . 30 LEU HG H 1.420 0.05 1
360 . 30 LEU HD1 H 0.854 0.05 2
361 . 30 LEU HD2 H 0.838 0.05 2
362 . 30 LEU C C 176.84 0.2 1
363 . 30 LEU CA C 55.833 0.2 1
364 . 30 LEU CB C 42.701 0.2 1
365 . 30 LEU CG C 26.980 0.2 1
366 . 30 LEU CD1 C 24.400 0.2 2
367 . 30 LEU CD2 C 24.912 0.2 2
368 . 30 LEU N N 127.13 0.2 1
369 . 31 ARG H H 7.994 0.05 1
370 . 31 ARG HA H 4.386 0.05 1
371 . 31 ARG HB2 H 1.847 0.05 2
372 . 31 ARG HB3 H 1.673 0.05 2
373 . 31 ARG HG2 H 1.537 0.05 1
374 . 31 ARG HG3 H 1.537 0.05 1
375 . 31 ARG HD2 H 3.153 0.05 1
376 . 31 ARG HD3 H 3.153 0.05 1
377 . 31 ARG C C 175.48 0.2 1
378 . 31 ARG CA C 55.693 0.2 1
379 . 31 ARG CB C 31.590 0.2 1
380 . 31 ARG CG C 27.521 0.2 1
381 . 31 ARG CD C 43.314 0.2 1
382 . 31 ARG N N 119.21 0.2 1
383 . 32 GLY H H 8.420 0.05 1
384 . 32 GLY HA2 H 3.947 0.05 1
385 . 32 GLY HA3 H 3.947 0.05 1
386 . 32 GLY C C 174.33 0.2 1
387 . 32 GLY CA C 45.078 0.2 1
388 . 32 GLY N N 109.60 0.2 1
389 . 33 GLY H H 8.174 0.05 1
390 . 33 GLY HA2 H 3.913 0.05 1
391 . 33 GLY HA3 H 3.913 0.05 1
392 . 33 GLY C C 174.56 0.2 1
393 . 33 GLY CA C 45.138 0.2 1
394 . 33 GLY N N 107.99 0.2 1
395 . 34 GLY H H 8.300 0.05 1
396 . 34 GLY HA2 H 3.974 0.05 1
397 . 34 GLY HA3 H 3.974 0.05 1
398 . 34 GLY C C 174.23 0.2 1
399 . 34 GLY CA C 44.976 0.2 1
400 . 34 GLY N N 109.04 0.2 1
401 . 35 LYS H H 8.463 0.05 1
402 . 35 LYS HA H 4.253 0.05 1
403 . 35 LYS HB2 H 1.855 0.05 2
404 . 35 LYS HB3 H 1.74 0.05 2
405 . 35 LYS HG2 H 1.418 0.05 2
406 . 35 LYS HG3 H 1.378 0.05 2
407 . 35 LYS HD2 H 1.653 0.05 1
408 . 35 LYS HD3 H 1.653 0.05 1
409 . 35 LYS HE2 H 2.963 0.05 1
410 . 35 LYS HE3 H 2.963 0.05 1
411 . 35 LYS C C 177.35 0.2 1
412 . 35 LYS CA C 56.648 0.2 1
413 . 35 LYS CB C 32.354 0.2 1
414 . 35 LYS CG C 24.805 0.2 1
415 . 35 LYS CD C 29.206 0.2 1
416 . 35 LYS CE C 42.139 0.2 1
417 . 35 LYS N N 121.17 0.2 1
418 . 36 GLY H H 8.553 0.05 1
419 . 36 GLY HA2 H 4.021 0.05 2
420 . 36 GLY HA3 H 3.833 0.05 2
421 . 36 GLY C C 174.16 0.2 1
422 . 36 GLY CA C 45.584 0.2 1
423 . 36 GLY N N 110.43 0.2 1
424 . 37 ASN H H 8.145 0.05 1
425 . 37 ASN HA H 4.748 0.05 1
426 . 37 ASN HB2 H 2.831 0.05 2
427 . 37 ASN HB3 H 2.721 0.05 2
428 . 37 ASN HD21 H 7.475 0.05 2
429 . 37 ASN HD22 H 6.865 0.05 2
430 . 37 ASN C C 174.84 0.2 1
431 . 37 ASN CA C 53.024 0.2 1
432 . 37 ASN CB C 39.206 0.2 1
433 . 37 ASN CG C 177.10 0.2 1
434 . 37 ASN N N 118.15 0.2 1
435 . 37 ASN ND2 N 112.12 0.2 1
436 . 38 GLU H H 8.242 0.05 1
437 . 38 GLU HA H 4.356 0.05 1
438 . 38 GLU HB2 H 2.058 0.05 2
439 . 38 GLU HB3 H 2.011 0.05 2
440 . 38 GLU HG2 H 2.271 0.05 1
441 . 38 GLU HG3 H 2.271 0.05 1
442 . 38 GLU C C 175.56 0.2 1
443 . 38 GLU CA C 56.160 0.2 1
444 . 38 GLU CB C 30.595 0.2 1
445 . 38 GLU CG C 36.070 0.2 1
446 . 38 GLU N N 121.05 0.2 1
447 . 39 VAL H H 7.898 0.05 1
448 . 39 VAL HA H 3.956 0.05 1
449 . 39 VAL HB H 1.825 0.05 1
450 . 39 VAL HG1 H 0.823 0.05 2
451 . 39 VAL HG2 H 0.619 0.05 2
452 . 39 VAL C C 174.27 0.2 1
453 . 39 VAL CA C 62.703 0.2 1
454 . 39 VAL CB C 32.482 0.2 1
455 . 39 VAL CG1 C 21.580 0.2 1
456 . 39 VAL CG2 C 21.580 0.2 1
457 . 39 VAL N N 123.03 0.2 1
458 . 40 LEU H H 8.015 0.05 1
459 . 40 LEU HA H 4.912 0.05 1
460 . 40 LEU HB2 H 1.451 0.05 2
461 . 40 LEU HB3 H 1.224 0.05 2
462 . 40 LEU HG H 1.501 0.05 1
463 . 40 LEU HD1 H 0.766 0.05 1
464 . 40 LEU HD2 H 0.766 0.05 1
465 . 40 LEU C C 174.28 0.2 1
466 . 40 LEU CA C 52.531 0.2 1
467 . 40 LEU CB C 46.587 0.2 1
468 . 40 LEU CG C 27.1 0.2 1
469 . 40 LEU CD1 C 25.580 0.2 2
470 . 40 LEU CD2 C 23.347 0.2 2
471 . 40 LEU N N 125.05 0.2 1
472 . 41 TYR H H 9.124 0.05 1
473 . 41 TYR HA H 4.680 0.05 1
474 . 41 TYR HB2 H 2.796 0.05 2
475 . 41 TYR HB3 H 2.479 0.05 2
476 . 41 TYR HD1 H 7.116 0.05 1
477 . 41 TYR HD2 H 7.116 0.05 1
478 . 41 TYR HE1 H 6.275 0.05 1
479 . 41 TYR HE2 H 6.275 0.05 1
480 . 41 TYR C C 173.72 0.2 1
481 . 41 TYR CA C 55.929 0.2 1
482 . 41 TYR CB C 41.783 0.2 1
483 . 41 TYR CD1 C 133.97 0.2 1
484 . 41 TYR CD2 C 133.97 0.2 1
485 . 41 TYR CE1 C 117.20 0.2 1
486 . 41 TYR CE2 C 117.20 0.2 1
487 . 41 TYR N N 116.91 0.2 1
488 . 42 ASP H H 9.779 0.05 1
489 . 42 ASP HA H 4.967 0.05 1
490 . 42 ASP HB2 H 2.962 0.05 2
491 . 42 ASP HB3 H 2.590 0.05 2
492 . 42 ASP C C 177.42 0.2 1
493 . 42 ASP CA C 51.941 0.2 1
494 . 42 ASP CB C 41.921 0.2 1
495 . 42 ASP N N 122.32 0.2 1
496 . 43 SER H H 9.265 0.05 1
497 . 43 SER HA H 3.652 0.05 1
498 . 43 SER HB2 H 3.848 0.05 1
499 . 43 SER HB3 H 3.848 0.05 1
500 . 43 SER C C 173.98 0.2 1
501 . 43 SER CA C 63.249 0.2 1
502 . 43 SER CB C 61.471 0.2 1
503 . 43 SER N N 120.80 0.2 1
504 . 44 ALA H H 7.729 0.05 1
505 . 44 ALA HA H 3.987 0.05 1
506 . 44 ALA HB H 1.386 0.05 1
507 . 44 ALA C C 180.17 0.2 1
508 . 44 ALA CA C 55.416 0.2 1
509 . 44 ALA CB C 18.104 0.2 1
510 . 44 ALA N N 124.87 0.2 1
511 . 45 ALA H H 7.353 0.05 1
512 . 45 ALA HA H 4.239 0.05 1
513 . 45 ALA HB H 1.6 0.05 1
514 . 45 ALA C C 181.51 0.2 1
515 . 45 ALA CA C 54.356 0.2 1
516 . 45 ALA CB C 18.296 0.2 1
517 . 45 ALA N N 122.00 0.2 1
518 . 46 VAL H H 8.509 0.05 1
519 . 46 VAL HA H 3.717 0.05 1
520 . 46 VAL HB H 2.253 0.05 1
521 . 46 VAL HG1 H 1.164 0.05 2
522 . 46 VAL HG2 H 1.131 0.05 2
523 . 46 VAL C C 177.66 0.2 1
524 . 46 VAL CA C 67.584 0.2 1
525 . 46 VAL CB C 31.628 0.2 1
526 . 46 VAL CG1 C 22.441 0.2 2
527 . 46 VAL CG2 C 23.256 0.2 2
528 . 46 VAL N N 119.83 0.2 1
529 . 47 ILE H H 8.359 0.05 1
530 . 47 ILE HA H 3.752 0.05 1
531 . 47 ILE HB H 1.643 0.05 1
532 . 47 ILE HG12 H 1.741 0.05 2
533 . 47 ILE HG13 H 0.336 0.05 2
534 . 47 ILE HG2 H 0.657 0.05 1
535 . 47 ILE HD1 H -0.32 0.05 1
536 . 47 ILE C C 176.96 0.2 1
537 . 47 ILE CA C 67.185 0.2 1
538 . 47 ILE CB C 38.164 0.2 1
539 . 47 ILE CG1 C 31.76 0.2 1
540 . 47 ILE CG2 C 18.299 0.2 1
541 . 47 ILE CD1 C 13.364 0.2 1
542 . 47 ILE N N 121.79 0.2 1
543 . 48 LYS H H 7.589 0.05 1
544 . 48 LYS HA H 4.199 0.05 1
545 . 48 LYS HB2 H 2.046 0.05 2
546 . 48 LYS HB3 H 1.992 0.05 2
547 . 48 LYS HG2 H 1.662 0.05 2
548 . 48 LYS HG3 H 1.503 0.05 2
549 . 48 LYS HD2 H 1.798 0.05 1
550 . 48 LYS HD3 H 1.798 0.05 1
551 . 48 LYS HE2 H 3.080 0.05 1
552 . 48 LYS HE3 H 3.080 0.05 1
553 . 48 LYS C C 178.09 0.2 1
554 . 48 LYS CA C 60.212 0.2 1
555 . 48 LYS CB C 32.631 0.2 1
556 . 48 LYS CG C 25.385 0.2 1
557 . 48 LYS CD C 29.646 0.2 1
558 . 48 LYS CE C 42.404 0.2 1
559 . 48 LYS N N 119.15 0.2 1
560 . 49 TRP H H 7.925 0.05 1
561 . 49 TRP HA H 4.12 0.05 1
562 . 49 TRP HB2 H 3.64 0.05 2
563 . 49 TRP HB3 H 3.21 0.05 2
564 . 49 TRP HD1 H 7.276 0.05 1
565 . 49 TRP HE1 H 10.128 0.05 1
566 . 49 TRP HE3 H 7.381 0.05 1
567 . 49 TRP HZ2 H 7.075 0.05 1
568 . 49 TRP HZ3 H 5.970 0.05 1
569 . 49 TRP HH2 H 6.548 0.05 1
570 . 49 TRP C C 177.69 0.2 1
571 . 49 TRP CA C 61.275 0.2 1
572 . 49 TRP CB C 28.640 0.2 1
573 . 49 TRP CD1 C 127.83 0.2 1
574 . 49 TRP CE3 C 119.75 0.2 1
575 . 49 TRP CZ2 C 114.23 0.2 1
576 . 49 TRP CZ3 C 121.35 0.2 1
577 . 49 TRP CH2 C 124.36 0.2 1
578 . 49 TRP N N 119.53 0.2 1
579 . 49 TRP NE1 N 130.81 0.2 1
580 . 50 TYR H H 9.193 0.05 1
581 . 50 TYR HA H 3.080 0.05 1
582 . 50 TYR HB2 H 3.35 0.05 2
583 . 50 TYR HB3 H 2.87 0.05 2
584 . 50 TYR HD1 H 6.360 0.05 1
585 . 50 TYR HD2 H 6.360 0.05 1
586 . 50 TYR HE1 H 6.695 0.05 1
587 . 50 TYR HE2 H 6.695 0.05 1
588 . 50 TYR C C 177.23 0.2 1
589 . 50 TYR CA C 61.068 0.2 1
590 . 50 TYR CB C 39.040 0.2 1
591 . 50 TYR CD1 C 132.81 0.2 1
592 . 50 TYR CD2 C 132.81 0.2 1
593 . 50 TYR CE1 C 118.86 0.2 1
594 . 50 TYR CE2 C 118.86 0.2 1
595 . 50 TYR N N 120.97 0.2 1
596 . 51 ALA H H 8.614 0.05 1
597 . 51 ALA HA H 3.885 0.05 1
598 . 51 ALA HB H 1.662 0.05 1
599 . 51 ALA C C 178.27 0.2 1
600 . 51 ALA CA C 54.120 0.2 1
601 . 51 ALA CB C 18.622 0.2 1
602 . 51 ALA N N 119.99 0.2 1
603 . 52 GLU H H 7.438 0.05 1
604 . 52 GLU HA H 4.112 0.05 1
605 . 52 GLU HB2 H 2.192 0.05 2
606 . 52 GLU HB3 H 1.955 0.05 2
607 . 52 GLU HG2 H 2.457 0.05 1
608 . 52 GLU HG3 H 2.457 0.05 1
609 . 52 GLU C C 176.79 0.2 1
610 . 52 GLU CA C 56.674 0.2 1
611 . 52 GLU CB C 29.808 0.2 1
612 . 52 GLU CG C 36.412 0.2 1
613 . 52 GLU N N 116.19 0.2 1
614 . 53 ARG H H 7.148 0.05 1
615 . 53 ARG HA H 3.935 0.05 1
616 . 53 ARG HB2 H 1.955 0.05 2
617 . 53 ARG HB3 H 1.067 0.05 2
618 . 53 ARG HG2 H 0.955 0.05 2
619 . 53 ARG HG3 H 2.192 0.05 2
620 . 53 ARG HD2 H 2.022 0.05 2
621 . 53 ARG HD3 H 1.975 0.05 2
622 . 53 ARG HE H 6.65 0.05 1
623 . 53 ARG C C 175.83 0.2 1
624 . 53 ARG CA C 55.922 0.2 1
625 . 53 ARG CB C 30.050 0.2 1
626 . 53 ARG CG C 25.573 0.2 1
627 . 53 ARG CD C 42.692 0.2 1
628 . 53 ARG N N 119.54 0.2 1
629 . 53 ARG NH2 N 84.56 0.2 1
630 . 54 ASP H H 8.000 0.05 1
631 . 54 ASP HA H 4.248 0.05 1
632 . 54 ASP HB2 H 2.569 0.05 2
633 . 54 ASP HB3 H 2.383 0.05 2
634 . 54 ASP C C 176.04 0.2 1
635 . 54 ASP CA C 54.631 0.2 1
636 . 54 ASP CB C 40.649 0.2 1
637 . 54 ASP N N 120.92 0.2 1
638 . 55 ALA H H 7.864 0.05 1
639 . 55 ALA HA H 4.084 0.05 1
640 . 55 ALA HB H 1.216 0.05 1
641 . 55 ALA C C 178.09 0.2 1
642 . 55 ALA CA C 53.146 0.2 1
643 . 55 ALA CB C 18.929 0.2 1
644 . 55 ALA N N 123.67 0.2 1
645 . 56 GLU H H 8.209 0.05 1
646 . 56 GLU HA H 4.231 0.05 1
647 . 56 GLU HB2 H 2.02 0.05 2
648 . 56 GLU HB3 H 1.991 0.05 2
649 . 56 GLU HG2 H 2.272 0.05 2
650 . 56 GLU HG3 H 2.232 0.05 2
651 . 56 GLU C C 177.33 0.2 1
652 . 56 GLU CA C 57.146 0.2 1
653 . 56 GLU CB C 30.049 0.2 1
654 . 56 GLU CG C 36.278 0.2 1
655 . 56 GLU N N 119.33 0.2 1
656 . 57 ILE H H 8.008 0.05 1
657 . 57 ILE HA H 4.053 0.05 1
658 . 57 ILE HB H 1.861 0.05 1
659 . 57 ILE HG12 H 1.498 0.05 2
660 . 57 ILE HG13 H 1.122 0.05 2
661 . 57 ILE HG2 H 0.895 0.05 1
662 . 57 ILE HD1 H 0.758 0.05 1
663 . 57 ILE C C 176.94 0.2 1
664 . 57 ILE CA C 62.160 0.2 1
665 . 57 ILE CB C 38.623 0.2 1
666 . 57 ILE CG1 C 27.999 0.2 1
667 . 57 ILE CG2 C 17.690 0.2 1
668 . 57 ILE CD1 C 13.296 0.2 1
669 . 57 ILE N N 121.54 0.2 1
670 . 58 GLU H H 8.259 0.05 1
671 . 58 GLU HA H 4.233 0.05 1
672 . 58 GLU HB2 H 2.044 0.05 2
673 . 58 GLU HB3 H 1.951 0.05 2
674 . 58 GLU HG2 H 2.262 0.05 1
675 . 58 GLU HG3 H 2.262 0.05 1
676 . 58 GLU C C 176.87 0.2 1
677 . 58 GLU CA C 57.253 0.2 1
678 . 58 GLU CB C 29.796 0.2 1
679 . 58 GLU CG C 36.141 0.2 1
680 . 58 GLU N N 123.43 0.2 1
681 . 59 ASN H H 8.323 0.05 1
682 . 59 ASN HA H 4.623 0.05 1
683 . 59 ASN HB2 H 2.822 0.05 1
684 . 59 ASN HB3 H 2.822 0.05 1
685 . 59 ASN HD21 H 7.641 0.05 2
686 . 59 ASN HD22 H 6.891 0.05 2
687 . 59 ASN C C 176.09 0.2 1
688 . 59 ASN CA C 54.154 0.2 1
689 . 59 ASN CB C 38.812 0.2 1
690 . 59 ASN CG C 176.50 0.2 1
691 . 59 ASN N N 119.59 0.2 1
692 . 59 ASN ND2 N 111.98 0.2 1
693 . 60 GLU H H 8.337 0.05 1
694 . 60 GLU HA H 4.163 0.05 1
695 . 60 GLU HB2 H 2.044 0.05 1
696 . 60 GLU HB3 H 2.044 0.05 1
697 . 60 GLU HG2 H 2.288 0.05 1
698 . 60 GLU HG3 H 2.288 0.05 1
699 . 60 GLU C C 176.09 0.2 1
700 . 60 GLU CA C 57.723 0.2 1
701 . 60 GLU CB C 29.774 0.2 1
702 . 60 GLU CG C 36.165 0.2 1
703 . 60 GLU N N 121.37 0.2 1
704 . 61 LYS H H 8.060 0.05 1
705 . 61 LYS HA H 4.176 0.05 1
706 . 61 LYS HB2 H 1.84 0.05 1
707 . 61 LYS HB3 H 1.84 0.05 1
708 . 61 LYS HG2 H 1.491 0.05 2
709 . 61 LYS HG3 H 1.394 0.05 2
710 . 61 LYS HD2 H 1.668 0.05 1
711 . 61 LYS HD3 H 1.668 0.05 1
712 . 61 LYS HE2 H 2.959 0.05 1
713 . 61 LYS HE3 H 2.959 0.05 1
714 . 61 LYS C C 177.19 0.2 1
715 . 61 LYS CA C 57.364 0.2 1
716 . 61 LYS CB C 32.615 0.2 1
717 . 61 LYS CG C 25.136 0.2 1
718 . 61 LYS CD C 29.378 0.2 1
719 . 61 LYS CE C 42.147 0.2 1
720 . 61 LYS N N 120.62 0.2 1
721 . 62 LEU H H 7.898 0.05 1
722 . 62 LEU HA H 4.271 0.05 1
723 . 62 LEU HB2 H 1.666 0.05 2
724 . 62 LEU HB3 H 1.584 0.05 2
725 . 62 LEU HG H 1.617 0.05 1
726 . 62 LEU HD1 H 0.891 0.05 2
727 . 62 LEU HD2 H 0.857 0.05 2
728 . 62 LEU C C 177.54 0.2 1
729 . 62 LEU CA C 55.555 0.2 1
730 . 62 LEU CB C 42.143 0.2 1
731 . 62 LEU CG C 27.060 0.2 1
732 . 62 LEU CD1 C 25.094 0.2 2
733 . 62 LEU CD2 C 23.496 0.2 2
734 . 62 LEU N N 120.86 0.2 1
735 . 63 ARG H H 8.042 0.05 1
736 . 63 ARG HA H 4.281 0.05 1
737 . 63 ARG HB2 H 1.822 0.05 1
738 . 63 ARG HB3 H 1.822 0.05 1
739 . 63 ARG HG2 H 1.625 0.05 2
740 . 63 ARG HG3 H 1.595 0.05 2
741 . 63 ARG HD2 H 3.173 0.05 1
742 . 63 ARG HD3 H 3.173 0.05 1
743 . 63 ARG C C 176.29 0.2 1
744 . 63 ARG CA C 56.419 0.2 1
745 . 63 ARG CB C 30.633 0.2 1
746 . 63 ARG CG C 27.301 0.2 1
747 . 63 ARG CD C 43.383 0.2 1
748 . 63 ARG N N 121.08 0.2 1
749 . 64 ARG H H 8.190 0.05 1
750 . 64 ARG HA H 4.332 0.05 1
751 . 64 ARG HB2 H 1.852 0.05 2
752 . 64 ARG HB3 H 1.769 0.05 2
753 . 64 ARG HG2 H 1.642 0.05 1
754 . 64 ARG HG3 H 1.642 0.05 1
755 . 64 ARG HD2 H 3.189 0.05 1
756 . 64 ARG HD3 H 3.189 0.05 1
757 . 64 ARG C C 176.25 0.2 1
758 . 64 ARG CA C 56.129 0.2 1
759 . 64 ARG CB C 30.969 0.2 1
760 . 64 ARG CG C 27.281 0.2 1
761 . 64 ARG CD C 43.396 0.2 1
762 . 64 ARG N N 121.85 0.2 1
763 . 65 GLU H H 8.399 0.05 1
764 . 65 GLU HA H 4.295 0.05 1
765 . 65 GLU HB2 H 2.057 0.05 2
766 . 65 GLU HB3 H 1.945 0.05 2
767 . 65 GLU HG2 H 2.290 0.05 1
768 . 65 GLU HG3 H 2.290 0.05 1
769 . 65 GLU C C 176.34 0.2 1
770 . 65 GLU CA C 56.723 0.2 1
771 . 65 GLU CB C 30.163 0.2 1
772 . 65 GLU CG C 36.332 0.2 1
773 . 65 GLU N N 121.93 0.2 1
774 . 66 VAL H H 8.020 0.05 1
775 . 66 VAL HA H 4.143 0.05 1
776 . 66 VAL HB H 2.078 0.05 1
777 . 66 VAL HG1 H 0.925 0.05 1
778 . 66 VAL HG2 H 0.925 0.05 1
779 . 66 VAL C C 175.77 0.2 1
780 . 66 VAL CA C 62.062 0.2 1
781 . 66 VAL CB C 33.034 0.2 1
782 . 66 VAL CG1 C 21.365 0.2 2
783 . 66 VAL CG2 C 20.571 0.2 2
784 . 66 VAL N N 119.76 0.2 1
785 . 67 GLU H H 8.376 0.05 1
786 . 67 GLU HA H 4.323 0.05 1
787 . 67 GLU HB2 H 1.913 0.05 2
788 . 67 GLU HB3 H 2.06 0.05 2
789 . 67 GLU HG2 H 2.254 0.05 1
790 . 67 GLU HG3 H 2.254 0.05 1
791 . 67 GLU C C 175.31 0.2 1
792 . 67 GLU CA C 56.381 0.2 1
793 . 67 GLU CB C 30.494 0.2 1
794 . 67 GLU CG C 36.389 0.2 1
795 . 67 GLU N N 125.04 0.2 1
796 . 68 GLU H H 7.960 0.05 1
797 . 68 GLU HA H 4.108 0.05 1
798 . 68 GLU HB2 H 2.013 0.05 2
799 . 68 GLU HB3 H 1.870 0.05 2
800 . 68 GLU HG2 H 2.188 0.05 1
801 . 68 GLU HG3 H 2.188 0.05 1
802 . 68 GLU CA C 57.974 0.2 1
803 . 68 GLU CB C 31.232 0.2 1
804 . 68 GLU CG C 36.725 0.2 1
805 . 68 GLU N N 127.53 0.2 1
stop_
save_